GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495764
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -936.511961694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8156 -4.3602 -3.9027 5.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8692 -74.4549 -79.0954 2.3152 1.5430 2.0264

JOB |

Energies

Energy Value Units
SCF Done: -936.511961694 Eh
Zero-point correction 0.216494 Eh
Thermal correction to Energy 0.239057 Eh
Thermal correction to Enthalpy 0.240001 Eh
Thermal correction to Gibbs Free Energy 0.165431 Eh
Sum of electronic and zero-point Energies -936.295468 Eh
Sum of electronic and thermal Energies -936.272905 Eh
Sum of electronic and thermal Enthalpies -936.271961 Eh
Sum of electronic and thermal Free Energies -936.346531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8156 -4.3602 -3.9027 5.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8691 -74.4549 -79.0954 2.3151 1.5430 2.0264

JOB |

Energies

Energy Value Units
SCF Done: -936.511961694 Eh

Energy Value Units
HF -936.5119617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8156 -4.3602 -3.9027 5.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8692 -74.4549 -79.0954 2.3152 1.5430 2.0264

JOB |

Energies

Energy Value Units
SCF Done: -936.511961694 Eh

Energy Value Units
HF -936.5119617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8156 -4.3602 -3.9027 5.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8692 -74.4549 -79.0954 2.3152 1.5430 2.0264

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -936.559936014 Eh

Energy Value Units
HF -936.559936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6989 -4.3160 -3.6098 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0863 -73.9817 -78.0614 2.1086 1.3302 1.8570

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